(3aR)-4-butyl-N-(3,5-dimethoxyphenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223388
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C24H27N3O5/c1-4-5-12-26-22(29)19-8-6-7-9-20(19)27-21(28)10-11-24(26,27)23(30)25-16-13-17(31-2)15-18(14-16)32-3/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,25,30)/t24-/m1/s1
• InChIKey: ZIAJLHUDTXMDSP-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR)-4-butyl-N-(3,5-dimethoxyphenyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: (3aR)-4-butyl-N-(3,5-dimethoxyphenyl)-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279298
• PubChem CID: 49652190

CALCULATED PROPERTIES

• Acid pKa: 12.038666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.985196
• LogD (pH = 7.4): 2.9851868
• Log P: 2.9851964
• Molar Refractivity: 120.1027 cm^3
• Polarizability: 45.33349 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds